N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide

C16H13N5O3 — CID 46934918

IUPACN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESC1=CC=C(C=C1)/C=N/NC(=O)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChIInChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+
InChIKeyCTRBCQHDQMXBOW-RQZCQDPDSA-N
MW323.31 g/mol
LogP2.50
Rot. Bonds4

About N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide

N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46934918) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46934918
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC NameN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESC1=CC=C(C=C1)/C=N/NC(=O)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChIInChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+
InChIKeyCTRBCQHDQMXBOW-RQZCQDPDSA-N
XLogP2.50
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity487

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide (CID 46934918) is N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide is C1=CC=C(C=C1)/C=N/NC(=O)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is CTRBCQHDQMXBOW-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+.
What are the key properties of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 323.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).